1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone

C27H26N4OS — CID 39080984

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccnc2)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26N4OS/c32-25(18-24-20-33-27(29-24)23-12-7-13-28-19-23)30-14-16-31(17-15-30)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,19-20,26H,14-18H2
InChIKeyZELHVTCWHICWLT-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.68
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 39080984) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID39080984
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccnc2)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26N4OS/c32-25(18-24-20-33-27(29-24)23-12-7-13-28-19-23)30-14-16-31(17-15-30)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,19-20,26H,14-18H2
InChIKeyZELHVTCWHICWLT-UHFFFAOYSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-piperazin-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39161804
1-[4-(2-methylpropyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134061266
2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39080939
1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 55438721
2-(1H-indol-3-yl)-1-[4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]ethanone
CID 55809999
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134021958
1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119423521
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134059948
1-(2-phenylmorpholin-4-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134040035
1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46446075
2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55386751
1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 39967713

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone (CID 39080984) is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2cccnc2)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is ZELHVTCWHICWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c32-25(18-24-20-33-27(29-24)23-12-7-13-28-19-23)30-14-16-31(17-15-30)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,19-20,26H,14-18H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 454.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 39080984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).